USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 437 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 CYS SG : rot -98:sc= 0.153 USER MOD Set 1.2: A 82 TYR OH : rot 58:sc= 1.39 USER MOD Set 2.1: A 33 CYS SG : rot 180:sc= -0.576 USER MOD Set 2.2: A 35 HIS : no HD1:sc= -0.59 K(o=-1.2,f=0.78) USER MOD Single : A 25 SER OG : rot 41:sc= 0.134 USER MOD Single : A 27 HIS : no HD1:sc=-0.00518 X(o=-0.0052,f=0) USER MOD Single : A 31 MET CE :methyl 160:sc= -0.106 (180deg=-0.59) USER MOD Single : A 32 THR OG1 : rot -108:sc= -1.38 USER MOD Single : A 41 LYS NZ :NH3+ -135:sc= -0.329 (180deg=-2.14!) USER MOD Single : A 46 LYS NZ :NH3+ -115:sc= 0.287 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 84:sc= 0.618 USER MOD Single : A 54 HIS : no HD1:sc=-0.00545 X(o=-0.0055,f=0) USER MOD Single : A 59 SER OG : rot 81:sc= 0.163 USER MOD Single : A 61 THR OG1 : rot 63:sc= 0.312 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= 0.107 K(o=0.11,f=-0.56) USER MOD Single : A 78 THR OG1 : rot 26:sc= 0.784 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 4.212 11.064 8.753 1.00 0.00 N ATOM 2 CA ALA A 22 4.691 9.843 9.433 1.00 0.00 C ATOM 3 C ALA A 22 3.954 8.610 8.879 1.00 0.00 C ATOM 4 O ALA A 22 2.734 8.470 9.061 1.00 0.00 O ATOM 5 CB ALA A 22 4.520 9.961 10.954 1.00 0.00 C ATOM 0 HA ALA A 22 5.756 9.724 9.234 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.880 9.050 11.432 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.093 10.813 11.320 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.466 10.104 11.192 1.00 0.00 H new ATOM 11 N GLY A 23 4.705 7.747 8.179 1.00 0.00 N ATOM 12 CA GLY A 23 4.166 6.529 7.570 1.00 0.00 C ATOM 13 C GLY A 23 5.119 5.959 6.532 1.00 0.00 C ATOM 14 O GLY A 23 6.069 6.635 6.122 1.00 0.00 O ATOM 0 H GLY A 23 5.704 7.877 8.021 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.981 5.784 8.344 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.206 6.748 7.103 1.00 0.00 H new ATOM 18 N LEU A 24 4.878 4.710 6.112 1.00 0.00 N ATOM 19 CA LEU A 24 5.709 4.028 5.106 1.00 0.00 C ATOM 20 C LEU A 24 5.162 4.330 3.697 1.00 0.00 C ATOM 21 O LEU A 24 4.094 3.828 3.325 1.00 0.00 O ATOM 22 CB LEU A 24 5.694 2.505 5.373 1.00 0.00 C ATOM 23 CG LEU A 24 6.147 2.041 6.792 1.00 0.00 C ATOM 24 CD1 LEU A 24 5.769 0.564 7.038 1.00 0.00 C ATOM 25 CD2 LEU A 24 7.661 2.280 7.004 1.00 0.00 C ATOM 0 H LEU A 24 4.104 4.143 6.458 1.00 0.00 H new ATOM 0 HA LEU A 24 6.736 4.388 5.170 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.682 2.139 5.202 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.336 2.023 4.636 1.00 0.00 H new ATOM 0 HG LEU A 24 5.616 2.646 7.527 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.096 0.266 8.034 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.688 0.447 6.961 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.256 -0.065 6.293 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.946 1.947 8.002 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.226 1.719 6.259 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.880 3.343 6.901 1.00 0.00 H new ATOM 37 N SER A 25 5.890 5.153 2.928 1.00 0.00 N ATOM 38 CA SER A 25 5.470 5.565 1.581 1.00 0.00 C ATOM 39 C SER A 25 6.056 4.611 0.512 1.00 0.00 C ATOM 40 O SER A 25 7.275 4.586 0.294 1.00 0.00 O ATOM 41 CB SER A 25 5.902 7.034 1.334 1.00 0.00 C ATOM 42 OG SER A 25 7.281 7.235 1.615 1.00 0.00 O ATOM 0 H SER A 25 6.783 5.550 3.221 1.00 0.00 H new ATOM 0 HA SER A 25 4.384 5.507 1.504 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.700 7.302 0.297 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.304 7.698 1.958 1.00 0.00 H new ATOM 0 HG SER A 25 7.797 6.470 1.285 1.00 0.00 H new ATOM 48 N PHE A 26 5.179 3.820 -0.136 1.00 0.00 N ATOM 49 CA PHE A 26 5.561 2.859 -1.192 1.00 0.00 C ATOM 50 C PHE A 26 5.131 3.396 -2.559 1.00 0.00 C ATOM 51 O PHE A 26 3.960 3.713 -2.759 1.00 0.00 O ATOM 52 CB PHE A 26 4.902 1.473 -0.949 1.00 0.00 C ATOM 53 CG PHE A 26 5.416 0.753 0.302 1.00 0.00 C ATOM 54 CD1 PHE A 26 6.538 -0.083 0.238 1.00 0.00 C ATOM 55 CD2 PHE A 26 4.786 0.908 1.537 1.00 0.00 C ATOM 56 CE1 PHE A 26 7.011 -0.727 1.369 1.00 0.00 C ATOM 57 CE2 PHE A 26 5.263 0.263 2.662 1.00 0.00 C ATOM 58 CZ PHE A 26 6.368 -0.560 2.578 1.00 0.00 C ATOM 0 H PHE A 26 4.178 3.829 0.059 1.00 0.00 H new ATOM 0 HA PHE A 26 6.644 2.736 -1.167 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.823 1.604 -0.863 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.078 0.840 -1.819 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.041 -0.227 -0.707 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.914 1.540 1.615 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.884 -1.360 1.305 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.769 0.403 3.612 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.729 -1.072 3.458 1.00 0.00 H new ATOM 68 N HIS A 27 6.087 3.496 -3.486 1.00 0.00 N ATOM 69 CA HIS A 27 5.823 3.906 -4.874 1.00 0.00 C ATOM 70 C HIS A 27 5.374 2.674 -5.679 1.00 0.00 C ATOM 71 O HIS A 27 5.952 1.597 -5.531 1.00 0.00 O ATOM 72 CB HIS A 27 7.085 4.533 -5.517 1.00 0.00 C ATOM 73 CG HIS A 27 7.593 5.778 -4.829 1.00 0.00 C ATOM 74 ND1 HIS A 27 7.557 7.024 -5.411 1.00 0.00 N ATOM 75 CD2 HIS A 27 8.177 5.959 -3.616 1.00 0.00 C ATOM 76 CE1 HIS A 27 8.091 7.907 -4.596 1.00 0.00 C ATOM 77 NE2 HIS A 27 8.477 7.291 -3.501 1.00 0.00 N ATOM 0 H HIS A 27 7.069 3.295 -3.298 1.00 0.00 H new ATOM 0 HA HIS A 27 5.037 4.661 -4.880 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.881 3.788 -5.524 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.865 4.774 -6.557 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.369 5.194 -2.878 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.195 8.964 -4.794 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.926 7.732 -2.698 1.00 0.00 H new ATOM 86 N VAL A 28 4.340 2.847 -6.511 1.00 0.00 N ATOM 87 CA VAL A 28 3.728 1.769 -7.299 1.00 0.00 C ATOM 88 C VAL A 28 2.996 2.386 -8.518 1.00 0.00 C ATOM 89 O VAL A 28 1.868 2.891 -8.418 1.00 0.00 O ATOM 90 CB VAL A 28 2.782 0.859 -6.402 1.00 0.00 C ATOM 91 CG1 VAL A 28 1.757 1.690 -5.581 1.00 0.00 C ATOM 92 CG2 VAL A 28 2.082 -0.253 -7.236 1.00 0.00 C ATOM 0 H VAL A 28 3.898 3.754 -6.658 1.00 0.00 H new ATOM 0 HA VAL A 28 4.504 1.102 -7.674 1.00 0.00 H new ATOM 0 HB VAL A 28 3.431 0.363 -5.680 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.137 1.019 -4.987 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.289 2.373 -4.919 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.125 2.262 -6.260 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.446 -0.851 -6.584 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.474 0.205 -8.016 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.836 -0.893 -7.694 1.00 0.00 H new ATOM 102 N GLU A 29 3.698 2.382 -9.665 1.00 0.00 N ATOM 103 CA GLU A 29 3.223 2.992 -10.926 1.00 0.00 C ATOM 104 C GLU A 29 2.048 2.197 -11.529 1.00 0.00 C ATOM 105 O GLU A 29 1.163 2.771 -12.175 1.00 0.00 O ATOM 106 CB GLU A 29 4.411 3.085 -11.934 1.00 0.00 C ATOM 107 CG GLU A 29 4.070 3.684 -13.321 1.00 0.00 C ATOM 108 CD GLU A 29 3.434 5.087 -13.253 1.00 0.00 C ATOM 109 OE1 GLU A 29 4.081 6.019 -12.725 1.00 0.00 O ATOM 110 OE2 GLU A 29 2.285 5.267 -13.720 1.00 0.00 O ATOM 0 H GLU A 29 4.619 1.952 -9.747 1.00 0.00 H new ATOM 0 HA GLU A 29 2.853 3.995 -10.713 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.200 3.687 -11.483 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.818 2.085 -12.081 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.981 3.737 -13.918 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.388 3.011 -13.840 1.00 0.00 H new ATOM 117 N ASP A 30 2.026 0.880 -11.267 1.00 0.00 N ATOM 118 CA ASP A 30 0.986 -0.032 -11.791 1.00 0.00 C ATOM 119 C ASP A 30 -0.357 0.142 -11.062 1.00 0.00 C ATOM 120 O ASP A 30 -1.376 -0.403 -11.505 1.00 0.00 O ATOM 121 CB ASP A 30 1.461 -1.507 -11.708 1.00 0.00 C ATOM 122 CG ASP A 30 2.637 -1.817 -12.655 1.00 0.00 C ATOM 123 OD1 ASP A 30 2.416 -1.909 -13.880 1.00 0.00 O ATOM 124 OD2 ASP A 30 3.789 -1.963 -12.187 1.00 0.00 O ATOM 0 H ASP A 30 2.725 0.415 -10.688 1.00 0.00 H new ATOM 0 HA ASP A 30 0.825 0.230 -12.837 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.759 -1.730 -10.683 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.626 -2.166 -11.947 1.00 0.00 H new ATOM 129 N MET A 31 -0.359 0.910 -9.955 1.00 0.00 N ATOM 130 CA MET A 31 -1.583 1.208 -9.200 1.00 0.00 C ATOM 131 C MET A 31 -2.467 2.200 -9.975 1.00 0.00 C ATOM 132 O MET A 31 -2.082 3.358 -10.198 1.00 0.00 O ATOM 133 CB MET A 31 -1.263 1.781 -7.801 1.00 0.00 C ATOM 134 CG MET A 31 -2.504 2.041 -6.925 1.00 0.00 C ATOM 135 SD MET A 31 -2.099 2.826 -5.357 1.00 0.00 S ATOM 136 CE MET A 31 -1.448 4.405 -5.896 1.00 0.00 C ATOM 0 H MET A 31 0.482 1.336 -9.565 1.00 0.00 H new ATOM 0 HA MET A 31 -2.121 0.269 -9.070 1.00 0.00 H new ATOM 0 HB2 MET A 31 -0.603 1.088 -7.279 1.00 0.00 H new ATOM 0 HB3 MET A 31 -0.714 2.715 -7.920 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.204 2.673 -7.472 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.012 1.096 -6.732 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.490 5.116 -5.071 1.00 0.00 H new ATOM 0 HE2 MET A 31 -0.414 4.282 -6.217 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.044 4.779 -6.729 1.00 0.00 H new ATOM 146 N THR A 32 -3.624 1.709 -10.411 1.00 0.00 N ATOM 147 CA THR A 32 -4.709 2.530 -10.958 1.00 0.00 C ATOM 148 C THR A 32 -5.477 3.225 -9.806 1.00 0.00 C ATOM 149 O THR A 32 -5.271 2.888 -8.632 1.00 0.00 O ATOM 150 CB THR A 32 -5.682 1.656 -11.811 1.00 0.00 C ATOM 151 OG1 THR A 32 -6.196 0.578 -11.013 1.00 0.00 O ATOM 152 CG2 THR A 32 -4.991 1.082 -13.065 1.00 0.00 C ATOM 0 H THR A 32 -3.841 0.712 -10.395 1.00 0.00 H new ATOM 0 HA THR A 32 -4.278 3.293 -11.606 1.00 0.00 H new ATOM 0 HB THR A 32 -6.497 2.300 -12.141 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.793 -0.266 -11.305 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.703 0.481 -13.630 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.632 1.900 -13.689 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.149 0.459 -12.763 1.00 0.00 H new ATOM 160 N CYS A 33 -6.316 4.230 -10.150 1.00 0.00 N ATOM 161 CA CYS A 33 -7.199 4.948 -9.188 1.00 0.00 C ATOM 162 C CYS A 33 -8.162 3.986 -8.425 1.00 0.00 C ATOM 163 O CYS A 33 -8.052 2.762 -8.541 1.00 0.00 O ATOM 164 CB CYS A 33 -8.006 6.008 -9.967 1.00 0.00 C ATOM 165 SG CYS A 33 -9.059 5.311 -11.256 1.00 0.00 S ATOM 0 H CYS A 33 -6.403 4.571 -11.107 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.572 5.419 -8.431 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -8.626 6.568 -9.267 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.315 6.719 -10.419 1.00 0.00 H new ATOM 0 HG CYS A 33 -9.701 6.269 -11.857 1.00 0.00 H new ATOM 171 N GLY A 34 -9.149 4.557 -7.689 1.00 0.00 N ATOM 172 CA GLY A 34 -10.059 3.787 -6.810 1.00 0.00 C ATOM 173 C GLY A 34 -10.941 2.741 -7.508 1.00 0.00 C ATOM 174 O GLY A 34 -11.794 2.124 -6.863 1.00 0.00 O ATOM 0 H GLY A 34 -9.334 5.560 -7.690 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.460 3.281 -6.053 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.707 4.489 -6.286 1.00 0.00 H new ATOM 178 N HIS A 35 -10.759 2.568 -8.828 1.00 0.00 N ATOM 179 CA HIS A 35 -11.294 1.425 -9.585 1.00 0.00 C ATOM 180 C HIS A 35 -10.676 0.101 -9.088 1.00 0.00 C ATOM 181 O HIS A 35 -11.394 -0.885 -8.875 1.00 0.00 O ATOM 182 CB HIS A 35 -11.003 1.601 -11.099 1.00 0.00 C ATOM 183 CG HIS A 35 -11.788 2.700 -11.784 1.00 0.00 C ATOM 184 ND1 HIS A 35 -12.373 2.546 -13.022 1.00 0.00 N ATOM 185 CD2 HIS A 35 -12.058 3.976 -11.408 1.00 0.00 C ATOM 186 CE1 HIS A 35 -12.960 3.671 -13.373 1.00 0.00 C ATOM 187 NE2 HIS A 35 -12.787 4.552 -12.411 1.00 0.00 N ATOM 0 H HIS A 35 -10.232 3.224 -9.404 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.372 1.388 -9.427 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.939 1.803 -11.227 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -11.212 0.658 -11.605 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -11.753 4.449 -10.486 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -13.494 3.842 -14.296 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.140 5.509 -12.413 1.00 0.00 H new ATOM 196 N CYS A 36 -9.344 0.094 -8.882 1.00 0.00 N ATOM 197 CA CYS A 36 -8.589 -1.122 -8.488 1.00 0.00 C ATOM 198 C CYS A 36 -7.471 -0.804 -7.459 1.00 0.00 C ATOM 199 O CYS A 36 -6.654 -1.676 -7.137 1.00 0.00 O ATOM 200 CB CYS A 36 -8.018 -1.788 -9.764 1.00 0.00 C ATOM 201 SG CYS A 36 -7.236 -3.390 -9.512 1.00 0.00 S ATOM 0 H CYS A 36 -8.760 0.924 -8.982 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.267 -1.815 -7.990 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -8.827 -1.906 -10.485 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -7.289 -1.113 -10.211 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.948 -3.236 -9.432 1.00 0.00 H new ATOM 207 N ALA A 37 -7.454 0.438 -6.918 1.00 0.00 N ATOM 208 CA ALA A 37 -6.532 0.825 -5.818 1.00 0.00 C ATOM 209 C ALA A 37 -6.908 0.104 -4.514 1.00 0.00 C ATOM 210 O ALA A 37 -6.041 -0.201 -3.690 1.00 0.00 O ATOM 211 CB ALA A 37 -6.531 2.347 -5.608 1.00 0.00 C ATOM 0 H ALA A 37 -8.069 1.192 -7.225 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.525 0.521 -6.104 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.848 2.602 -4.798 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.207 2.841 -6.524 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.537 2.680 -5.353 1.00 0.00 H new ATOM 217 N GLY A 38 -8.221 -0.167 -4.371 1.00 0.00 N ATOM 218 CA GLY A 38 -8.787 -0.904 -3.240 1.00 0.00 C ATOM 219 C GLY A 38 -8.237 -2.321 -3.075 1.00 0.00 C ATOM 220 O GLY A 38 -8.359 -2.906 -1.998 1.00 0.00 O ATOM 0 H GLY A 38 -8.922 0.127 -5.051 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.597 -0.344 -2.324 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.869 -0.958 -3.361 1.00 0.00 H new ATOM 224 N VAL A 39 -7.669 -2.887 -4.158 1.00 0.00 N ATOM 225 CA VAL A 39 -6.987 -4.197 -4.113 1.00 0.00 C ATOM 226 C VAL A 39 -5.724 -4.109 -3.226 1.00 0.00 C ATOM 227 O VAL A 39 -5.485 -4.989 -2.396 1.00 0.00 O ATOM 228 CB VAL A 39 -6.614 -4.711 -5.556 1.00 0.00 C ATOM 229 CG1 VAL A 39 -5.912 -6.092 -5.514 1.00 0.00 C ATOM 230 CG2 VAL A 39 -7.870 -4.755 -6.460 1.00 0.00 C ATOM 0 H VAL A 39 -7.669 -2.454 -5.082 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.679 -4.919 -3.678 1.00 0.00 H new ATOM 0 HB VAL A 39 -5.904 -4.003 -5.984 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.672 -6.409 -6.529 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.994 -6.016 -4.931 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.575 -6.823 -5.052 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.592 -5.112 -7.452 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.608 -5.429 -6.025 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.295 -3.755 -6.541 1.00 0.00 H new ATOM 240 N ILE A 40 -4.941 -3.023 -3.402 1.00 0.00 N ATOM 241 CA ILE A 40 -3.751 -2.735 -2.570 1.00 0.00 C ATOM 242 C ILE A 40 -4.168 -2.352 -1.146 1.00 0.00 C ATOM 243 O ILE A 40 -3.701 -2.953 -0.170 1.00 0.00 O ATOM 244 CB ILE A 40 -2.882 -1.568 -3.182 1.00 0.00 C ATOM 245 CG1 ILE A 40 -2.199 -2.024 -4.506 1.00 0.00 C ATOM 246 CG2 ILE A 40 -1.840 -1.039 -2.161 1.00 0.00 C ATOM 247 CD1 ILE A 40 -1.286 -0.990 -5.146 1.00 0.00 C ATOM 0 H ILE A 40 -5.115 -2.322 -4.123 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.150 -3.644 -2.547 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.552 -0.741 -3.417 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.619 -2.925 -4.307 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.974 -2.296 -5.223 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.260 -0.237 -2.616 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.355 -0.659 -1.279 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -1.172 -1.850 -1.870 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.858 -1.399 -6.061 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.860 -0.095 -5.383 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.484 -0.734 -4.453 1.00 0.00 H new ATOM 259 N LYS A 41 -5.049 -1.336 -1.065 1.00 0.00 N ATOM 260 CA LYS A 41 -5.495 -0.738 0.198 1.00 0.00 C ATOM 261 C LYS A 41 -6.099 -1.811 1.107 1.00 0.00 C ATOM 262 O LYS A 41 -5.654 -1.994 2.241 1.00 0.00 O ATOM 263 CB LYS A 41 -6.523 0.391 -0.085 1.00 0.00 C ATOM 264 CG LYS A 41 -5.952 1.600 -0.860 1.00 0.00 C ATOM 265 CD LYS A 41 -7.010 2.691 -1.206 1.00 0.00 C ATOM 266 CE LYS A 41 -7.565 3.458 0.019 1.00 0.00 C ATOM 267 NZ LYS A 41 -8.562 2.685 0.807 1.00 0.00 N ATOM 0 H LYS A 41 -5.473 -0.906 -1.887 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.637 -0.303 0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.355 -0.027 -0.651 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.928 0.743 0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.157 2.055 -0.269 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.498 1.244 -1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.563 3.407 -1.895 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.841 2.220 -1.731 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.736 3.734 0.670 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.025 4.386 -0.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.372 3.296 1.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.889 1.870 0.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.123 2.348 1.687 1.00 0.00 H new ATOM 281 N GLY A 42 -7.050 -2.557 0.524 1.00 0.00 N ATOM 282 CA GLY A 42 -7.746 -3.650 1.193 1.00 0.00 C ATOM 283 C GLY A 42 -6.810 -4.775 1.617 1.00 0.00 C ATOM 284 O GLY A 42 -6.954 -5.300 2.719 1.00 0.00 O ATOM 0 H GLY A 42 -7.356 -2.410 -0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.262 -3.262 2.071 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.509 -4.051 0.526 1.00 0.00 H new ATOM 288 N ALA A 43 -5.824 -5.119 0.752 1.00 0.00 N ATOM 289 CA ALA A 43 -4.836 -6.182 1.047 1.00 0.00 C ATOM 290 C ALA A 43 -4.087 -5.888 2.355 1.00 0.00 C ATOM 291 O ALA A 43 -4.069 -6.721 3.274 1.00 0.00 O ATOM 292 CB ALA A 43 -3.837 -6.341 -0.117 1.00 0.00 C ATOM 0 H ALA A 43 -5.693 -4.674 -0.156 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.380 -7.119 1.166 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.121 -7.127 0.123 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.377 -6.606 -1.026 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.306 -5.402 -0.272 1.00 0.00 H new ATOM 298 N ILE A 44 -3.508 -4.677 2.429 1.00 0.00 N ATOM 299 CA ILE A 44 -2.731 -4.215 3.591 1.00 0.00 C ATOM 300 C ILE A 44 -3.593 -4.146 4.873 1.00 0.00 C ATOM 301 O ILE A 44 -3.125 -4.532 5.948 1.00 0.00 O ATOM 302 CB ILE A 44 -2.058 -2.827 3.288 1.00 0.00 C ATOM 303 CG1 ILE A 44 -1.151 -2.925 2.010 1.00 0.00 C ATOM 304 CG2 ILE A 44 -1.255 -2.315 4.515 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.525 -1.616 1.549 1.00 0.00 C ATOM 0 H ILE A 44 -3.567 -3.988 1.680 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.946 -4.948 3.774 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.845 -2.100 3.089 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.352 -3.640 2.207 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.748 -3.330 1.193 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.800 -1.353 4.277 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.926 -2.198 5.366 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.474 -3.034 4.764 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.081 -1.795 0.661 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.312 -0.900 1.313 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.105 -1.215 2.343 1.00 0.00 H new ATOM 317 N GLU A 45 -4.851 -3.685 4.737 1.00 0.00 N ATOM 318 CA GLU A 45 -5.801 -3.569 5.873 1.00 0.00 C ATOM 319 C GLU A 45 -6.111 -4.940 6.514 1.00 0.00 C ATOM 320 O GLU A 45 -6.046 -5.103 7.738 1.00 0.00 O ATOM 321 CB GLU A 45 -7.146 -2.941 5.413 1.00 0.00 C ATOM 322 CG GLU A 45 -7.088 -1.476 4.944 1.00 0.00 C ATOM 323 CD GLU A 45 -8.440 -0.967 4.405 1.00 0.00 C ATOM 324 OE1 GLU A 45 -9.143 -1.733 3.701 1.00 0.00 O ATOM 325 OE2 GLU A 45 -8.803 0.200 4.662 1.00 0.00 O ATOM 0 H GLU A 45 -5.241 -3.383 3.844 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.315 -2.929 6.609 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.545 -3.546 4.599 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.855 -3.009 6.238 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.773 -0.845 5.775 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.332 -1.378 4.165 1.00 0.00 H new ATOM 332 N LYS A 46 -6.474 -5.908 5.662 1.00 0.00 N ATOM 333 CA LYS A 46 -6.982 -7.227 6.098 1.00 0.00 C ATOM 334 C LYS A 46 -5.856 -8.103 6.675 1.00 0.00 C ATOM 335 O LYS A 46 -6.112 -8.947 7.536 1.00 0.00 O ATOM 336 CB LYS A 46 -7.744 -7.948 4.933 1.00 0.00 C ATOM 337 CG LYS A 46 -9.226 -7.496 4.729 1.00 0.00 C ATOM 338 CD LYS A 46 -9.380 -5.978 4.478 1.00 0.00 C ATOM 339 CE LYS A 46 -10.830 -5.525 4.284 1.00 0.00 C ATOM 340 NZ LYS A 46 -10.910 -4.056 4.037 1.00 0.00 N ATOM 0 H LYS A 46 -6.426 -5.804 4.648 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.697 -7.060 6.903 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.198 -7.780 4.004 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.731 -9.022 5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.650 -8.040 3.885 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.806 -7.771 5.610 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.950 -5.435 5.319 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.803 -5.705 3.594 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.272 -6.062 3.444 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.414 -5.780 5.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.413 -3.599 4.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.950 -3.663 3.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.423 -3.881 3.150 1.00 0.00 H new ATOM 354 N THR A 47 -4.618 -7.883 6.211 1.00 0.00 N ATOM 355 CA THR A 47 -3.438 -8.609 6.710 1.00 0.00 C ATOM 356 C THR A 47 -2.881 -7.920 7.980 1.00 0.00 C ATOM 357 O THR A 47 -2.518 -8.589 8.951 1.00 0.00 O ATOM 358 CB THR A 47 -2.345 -8.698 5.595 1.00 0.00 C ATOM 359 OG1 THR A 47 -2.939 -9.190 4.381 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.173 -9.622 5.980 1.00 0.00 C ATOM 0 H THR A 47 -4.405 -7.201 5.483 1.00 0.00 H new ATOM 0 HA THR A 47 -3.734 -9.623 6.977 1.00 0.00 H new ATOM 0 HB THR A 47 -1.946 -7.693 5.460 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.351 -8.446 3.893 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.446 -9.645 5.168 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.695 -9.246 6.885 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.548 -10.630 6.159 1.00 0.00 H new ATOM 368 N VAL A 48 -2.853 -6.574 7.967 1.00 0.00 N ATOM 369 CA VAL A 48 -2.330 -5.742 9.078 1.00 0.00 C ATOM 370 C VAL A 48 -3.396 -4.692 9.495 1.00 0.00 C ATOM 371 O VAL A 48 -3.617 -3.704 8.774 1.00 0.00 O ATOM 372 CB VAL A 48 -0.975 -5.023 8.680 1.00 0.00 C ATOM 373 CG1 VAL A 48 -0.534 -3.982 9.736 1.00 0.00 C ATOM 374 CG2 VAL A 48 0.153 -6.055 8.443 1.00 0.00 C ATOM 0 H VAL A 48 -3.195 -6.024 7.179 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.118 -6.398 9.922 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.165 -4.489 7.749 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.399 -3.516 9.420 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.305 -3.218 9.838 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.385 -4.478 10.695 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.071 -5.534 8.171 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.318 -6.630 9.354 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.134 -6.729 7.636 1.00 0.00 H new ATOM 384 N PRO A 49 -4.110 -4.914 10.648 1.00 0.00 N ATOM 385 CA PRO A 49 -5.024 -3.905 11.232 1.00 0.00 C ATOM 386 C PRO A 49 -4.252 -2.666 11.752 1.00 0.00 C ATOM 387 O PRO A 49 -3.194 -2.809 12.385 1.00 0.00 O ATOM 388 CB PRO A 49 -5.730 -4.666 12.400 1.00 0.00 C ATOM 389 CG PRO A 49 -5.465 -6.123 12.130 1.00 0.00 C ATOM 390 CD PRO A 49 -4.117 -6.168 11.449 1.00 0.00 C ATOM 0 HA PRO A 49 -5.730 -3.513 10.499 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.329 -4.364 13.368 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.799 -4.456 12.419 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.457 -6.699 13.056 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -6.240 -6.552 11.495 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.300 -6.192 12.170 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.012 -7.051 10.819 1.00 0.00 H new ATOM 398 N GLY A 50 -4.783 -1.463 11.467 1.00 0.00 N ATOM 399 CA GLY A 50 -4.212 -0.204 11.969 1.00 0.00 C ATOM 400 C GLY A 50 -3.261 0.476 10.993 1.00 0.00 C ATOM 401 O GLY A 50 -2.773 1.581 11.277 1.00 0.00 O ATOM 0 H GLY A 50 -5.613 -1.338 10.887 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.025 0.482 12.207 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.680 -0.403 12.899 1.00 0.00 H new ATOM 405 N ALA A 51 -2.977 -0.184 9.849 1.00 0.00 N ATOM 406 CA ALA A 51 -2.181 0.420 8.772 1.00 0.00 C ATOM 407 C ALA A 51 -3.077 1.397 7.990 1.00 0.00 C ATOM 408 O ALA A 51 -3.976 0.971 7.250 1.00 0.00 O ATOM 409 CB ALA A 51 -1.599 -0.668 7.851 1.00 0.00 C ATOM 0 H ALA A 51 -3.290 -1.135 9.653 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.337 0.966 9.194 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.013 -0.200 7.060 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.959 -1.332 8.432 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.412 -1.243 7.408 1.00 0.00 H new ATOM 415 N ALA A 52 -2.844 2.705 8.191 1.00 0.00 N ATOM 416 CA ALA A 52 -3.650 3.763 7.571 1.00 0.00 C ATOM 417 C ALA A 52 -3.238 3.921 6.104 1.00 0.00 C ATOM 418 O ALA A 52 -2.245 4.576 5.805 1.00 0.00 O ATOM 419 CB ALA A 52 -3.488 5.083 8.350 1.00 0.00 C ATOM 0 H ALA A 52 -2.093 3.055 8.786 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.705 3.490 7.605 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.091 5.860 7.880 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.818 4.941 9.379 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.440 5.383 8.343 1.00 0.00 H new ATOM 425 N VAL A 53 -4.025 3.324 5.202 1.00 0.00 N ATOM 426 CA VAL A 53 -3.675 3.214 3.777 1.00 0.00 C ATOM 427 C VAL A 53 -4.098 4.485 3.006 1.00 0.00 C ATOM 428 O VAL A 53 -5.247 4.937 3.107 1.00 0.00 O ATOM 429 CB VAL A 53 -4.335 1.921 3.137 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.738 0.626 3.746 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.882 1.922 3.288 1.00 0.00 C ATOM 0 H VAL A 53 -4.924 2.902 5.437 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.592 3.118 3.700 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.103 1.944 2.072 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.210 -0.243 3.288 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.665 0.597 3.558 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.919 0.612 4.821 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.292 1.019 2.836 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.144 1.950 4.346 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.296 2.798 2.788 1.00 0.00 H new ATOM 441 N HIS A 54 -3.150 5.086 2.265 1.00 0.00 N ATOM 442 CA HIS A 54 -3.425 6.248 1.416 1.00 0.00 C ATOM 443 C HIS A 54 -2.817 5.977 0.043 1.00 0.00 C ATOM 444 O HIS A 54 -1.627 6.191 -0.153 1.00 0.00 O ATOM 445 CB HIS A 54 -2.826 7.539 2.059 1.00 0.00 C ATOM 446 CG HIS A 54 -3.045 8.812 1.260 1.00 0.00 C ATOM 447 ND1 HIS A 54 -4.034 9.727 1.553 1.00 0.00 N ATOM 448 CD2 HIS A 54 -2.390 9.319 0.177 1.00 0.00 C ATOM 449 CE1 HIS A 54 -3.980 10.724 0.695 1.00 0.00 C ATOM 450 NE2 HIS A 54 -2.990 10.501 -0.150 1.00 0.00 N ATOM 0 H HIS A 54 -2.178 4.778 2.241 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.499 6.407 1.315 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.262 7.670 3.050 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -1.755 7.395 2.198 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -1.550 8.868 -0.330 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -4.636 11.582 0.684 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -2.718 11.112 -0.921 1.00 0.00 H new ATOM 459 N ALA A 55 -3.640 5.501 -0.897 1.00 0.00 N ATOM 460 CA ALA A 55 -3.212 5.276 -2.281 1.00 0.00 C ATOM 461 C ALA A 55 -3.549 6.526 -3.093 1.00 0.00 C ATOM 462 O ALA A 55 -4.735 6.851 -3.262 1.00 0.00 O ATOM 463 CB ALA A 55 -3.921 4.043 -2.855 1.00 0.00 C ATOM 0 H ALA A 55 -4.616 5.262 -0.721 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.139 5.092 -2.323 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.597 3.883 -3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.671 3.168 -2.256 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.999 4.201 -2.834 1.00 0.00 H new ATOM 469 N ASP A 56 -2.517 7.237 -3.572 1.00 0.00 N ATOM 470 CA ASP A 56 -2.700 8.487 -4.319 1.00 0.00 C ATOM 471 C ASP A 56 -2.573 8.156 -5.812 1.00 0.00 C ATOM 472 O ASP A 56 -1.495 7.736 -6.234 1.00 0.00 O ATOM 473 CB ASP A 56 -1.653 9.552 -3.893 1.00 0.00 C ATOM 474 CG ASP A 56 -2.061 10.983 -4.319 1.00 0.00 C ATOM 475 OD1 ASP A 56 -1.942 11.326 -5.520 1.00 0.00 O ATOM 476 OD2 ASP A 56 -2.507 11.766 -3.449 1.00 0.00 O ATOM 0 H ASP A 56 -1.542 6.964 -3.453 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.681 8.912 -4.108 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.526 9.520 -2.811 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.687 9.306 -4.335 1.00 0.00 H new ATOM 481 N PRO A 57 -3.667 8.309 -6.627 1.00 0.00 N ATOM 482 CA PRO A 57 -3.663 7.937 -8.067 1.00 0.00 C ATOM 483 C PRO A 57 -2.617 8.722 -8.883 1.00 0.00 C ATOM 484 O PRO A 57 -1.937 8.152 -9.744 1.00 0.00 O ATOM 485 CB PRO A 57 -5.113 8.264 -8.538 1.00 0.00 C ATOM 486 CG PRO A 57 -5.923 8.287 -7.275 1.00 0.00 C ATOM 487 CD PRO A 57 -4.995 8.845 -6.224 1.00 0.00 C ATOM 0 HA PRO A 57 -3.389 6.892 -8.214 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -5.156 9.223 -9.054 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -5.484 7.511 -9.233 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.811 8.909 -7.387 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.266 7.287 -7.008 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.004 9.935 -6.216 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.275 8.516 -5.223 1.00 0.00 H new ATOM 495 N ALA A 58 -2.492 10.023 -8.576 1.00 0.00 N ATOM 496 CA ALA A 58 -1.598 10.946 -9.291 1.00 0.00 C ATOM 497 C ALA A 58 -0.125 10.702 -8.915 1.00 0.00 C ATOM 498 O ALA A 58 0.732 10.583 -9.795 1.00 0.00 O ATOM 499 CB ALA A 58 -2.004 12.397 -8.996 1.00 0.00 C ATOM 0 H ALA A 58 -3.012 10.466 -7.819 1.00 0.00 H new ATOM 0 HA ALA A 58 -1.696 10.762 -10.361 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.338 13.076 -9.528 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.030 12.562 -9.325 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.932 12.584 -7.925 1.00 0.00 H new ATOM 505 N SER A 59 0.140 10.601 -7.601 1.00 0.00 N ATOM 506 CA SER A 59 1.506 10.450 -7.047 1.00 0.00 C ATOM 507 C SER A 59 1.987 8.985 -7.122 1.00 0.00 C ATOM 508 O SER A 59 3.187 8.723 -6.969 1.00 0.00 O ATOM 509 CB SER A 59 1.539 10.949 -5.582 1.00 0.00 C ATOM 510 OG SER A 59 1.019 12.267 -5.483 1.00 0.00 O ATOM 0 H SER A 59 -0.587 10.621 -6.886 1.00 0.00 H new ATOM 0 HA SER A 59 2.184 11.054 -7.650 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.958 10.276 -4.951 1.00 0.00 H new ATOM 0 HB3 SER A 59 2.563 10.929 -5.210 1.00 0.00 H new ATOM 0 HG SER A 59 0.040 12.233 -5.477 1.00 0.00 H new ATOM 516 N ARG A 60 1.032 8.046 -7.347 1.00 0.00 N ATOM 517 CA ARG A 60 1.291 6.585 -7.451 1.00 0.00 C ATOM 518 C ARG A 60 1.849 6.014 -6.126 1.00 0.00 C ATOM 519 O ARG A 60 2.557 5.012 -6.131 1.00 0.00 O ATOM 520 CB ARG A 60 2.249 6.258 -8.646 1.00 0.00 C ATOM 521 CG ARG A 60 1.740 6.654 -10.051 1.00 0.00 C ATOM 522 CD ARG A 60 0.464 5.903 -10.475 1.00 0.00 C ATOM 523 NE ARG A 60 0.130 6.167 -11.890 1.00 0.00 N ATOM 524 CZ ARG A 60 -1.091 6.090 -12.435 1.00 0.00 C ATOM 525 NH1 ARG A 60 -2.147 5.765 -11.705 1.00 0.00 N ATOM 526 NH2 ARG A 60 -1.247 6.322 -13.732 1.00 0.00 N ATOM 0 H ARG A 60 0.047 8.285 -7.463 1.00 0.00 H new ATOM 0 HA ARG A 60 0.334 6.101 -7.647 1.00 0.00 H new ATOM 0 HB2 ARG A 60 3.200 6.761 -8.471 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.449 5.187 -8.643 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.544 7.726 -10.069 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.526 6.461 -10.781 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.603 4.832 -10.326 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.368 6.208 -9.840 1.00 0.00 H new ATOM 0 HE ARG A 60 0.898 6.432 -12.507 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.038 5.568 -10.710 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.069 5.711 -12.138 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.439 6.558 -14.309 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -2.175 6.265 -14.152 1.00 0.00 H new ATOM 540 N THR A 61 1.481 6.620 -4.977 1.00 0.00 N ATOM 541 CA THR A 61 2.120 6.303 -3.681 1.00 0.00 C ATOM 542 C THR A 61 1.083 5.834 -2.638 1.00 0.00 C ATOM 543 O THR A 61 0.117 6.550 -2.346 1.00 0.00 O ATOM 544 CB THR A 61 2.907 7.544 -3.140 1.00 0.00 C ATOM 545 OG1 THR A 61 3.824 8.013 -4.150 1.00 0.00 O ATOM 546 CG2 THR A 61 3.700 7.218 -1.852 1.00 0.00 C ATOM 0 H THR A 61 0.749 7.328 -4.920 1.00 0.00 H new ATOM 0 HA THR A 61 2.820 5.485 -3.850 1.00 0.00 H new ATOM 0 HB THR A 61 2.174 8.314 -2.898 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.320 8.317 -4.934 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.229 8.109 -1.515 1.00 0.00 H new ATOM 0 HG22 THR A 61 3.011 6.889 -1.074 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.419 6.425 -2.058 1.00 0.00 H new ATOM 554 N VAL A 62 1.298 4.616 -2.097 1.00 0.00 N ATOM 555 CA VAL A 62 0.507 4.058 -0.990 1.00 0.00 C ATOM 556 C VAL A 62 1.277 4.257 0.324 1.00 0.00 C ATOM 557 O VAL A 62 2.287 3.583 0.568 1.00 0.00 O ATOM 558 CB VAL A 62 0.194 2.529 -1.199 1.00 0.00 C ATOM 559 CG1 VAL A 62 -0.741 1.978 -0.087 1.00 0.00 C ATOM 560 CG2 VAL A 62 -0.396 2.284 -2.604 1.00 0.00 C ATOM 0 H VAL A 62 2.034 3.990 -2.423 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.448 4.583 -0.956 1.00 0.00 H new ATOM 0 HB VAL A 62 1.134 1.981 -1.125 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.934 0.920 -0.265 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.262 2.101 0.885 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.683 2.526 -0.099 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.606 1.222 -2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.320 2.852 -2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.320 2.605 -3.360 1.00 0.00 H new ATOM 570 N VAL A 63 0.813 5.203 1.154 1.00 0.00 N ATOM 571 CA VAL A 63 1.429 5.511 2.450 1.00 0.00 C ATOM 572 C VAL A 63 0.607 4.831 3.547 1.00 0.00 C ATOM 573 O VAL A 63 -0.605 5.056 3.633 1.00 0.00 O ATOM 574 CB VAL A 63 1.497 7.062 2.729 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.350 7.354 3.986 1.00 0.00 C ATOM 576 CG2 VAL A 63 2.021 7.843 1.499 1.00 0.00 C ATOM 0 H VAL A 63 -0.003 5.777 0.943 1.00 0.00 H new ATOM 0 HA VAL A 63 2.454 5.142 2.438 1.00 0.00 H new ATOM 0 HB VAL A 63 0.482 7.410 2.919 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.384 8.429 4.161 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.906 6.860 4.850 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.362 6.979 3.834 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.053 8.908 1.731 1.00 0.00 H new ATOM 0 HG22 VAL A 63 3.023 7.496 1.247 1.00 0.00 H new ATOM 0 HG23 VAL A 63 1.356 7.676 0.652 1.00 0.00 H new ATOM 586 N VAL A 64 1.260 3.985 4.358 1.00 0.00 N ATOM 587 CA VAL A 64 0.612 3.265 5.467 1.00 0.00 C ATOM 588 C VAL A 64 1.134 3.797 6.827 1.00 0.00 C ATOM 589 O VAL A 64 2.299 3.594 7.197 1.00 0.00 O ATOM 590 CB VAL A 64 0.797 1.705 5.312 1.00 0.00 C ATOM 591 CG1 VAL A 64 -0.019 1.188 4.102 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.281 1.307 5.163 1.00 0.00 C ATOM 0 H VAL A 64 2.255 3.780 4.264 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.461 3.453 5.436 1.00 0.00 H new ATOM 0 HB VAL A 64 0.426 1.241 6.225 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.117 0.111 4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -1.075 1.409 4.255 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.327 1.680 3.193 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.359 0.225 5.059 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.699 1.787 4.279 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.834 1.628 6.046 1.00 0.00 H new ATOM 602 N GLY A 65 0.255 4.524 7.543 1.00 0.00 N ATOM 603 CA GLY A 65 0.608 5.163 8.814 1.00 0.00 C ATOM 604 C GLY A 65 0.344 4.263 10.013 1.00 0.00 C ATOM 605 O GLY A 65 -0.547 3.406 9.971 1.00 0.00 O ATOM 0 H GLY A 65 -0.711 4.681 7.255 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.662 5.440 8.797 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.038 6.085 8.924 1.00 0.00 H new ATOM 609 N GLY A 66 1.135 4.450 11.083 1.00 0.00 N ATOM 610 CA GLY A 66 0.971 3.709 12.342 1.00 0.00 C ATOM 611 C GLY A 66 1.850 2.471 12.423 1.00 0.00 C ATOM 612 O GLY A 66 2.155 1.992 13.519 1.00 0.00 O ATOM 0 H GLY A 66 1.905 5.119 11.098 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.204 4.368 13.178 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -0.073 3.414 12.450 1.00 0.00 H new ATOM 616 N VAL A 67 2.244 1.949 11.253 1.00 0.00 N ATOM 617 CA VAL A 67 3.097 0.750 11.130 1.00 0.00 C ATOM 618 C VAL A 67 4.526 1.155 10.723 1.00 0.00 C ATOM 619 O VAL A 67 4.726 2.180 10.059 1.00 0.00 O ATOM 620 CB VAL A 67 2.496 -0.272 10.090 1.00 0.00 C ATOM 621 CG1 VAL A 67 1.167 -0.865 10.609 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.300 0.376 8.698 1.00 0.00 C ATOM 0 H VAL A 67 1.978 2.349 10.353 1.00 0.00 H new ATOM 0 HA VAL A 67 3.133 0.257 12.101 1.00 0.00 H new ATOM 0 HB VAL A 67 3.215 -1.083 9.976 1.00 0.00 H new ATOM 0 HG11 VAL A 67 0.771 -1.567 9.875 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.344 -1.385 11.550 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.448 -0.062 10.768 1.00 0.00 H new ATOM 0 HG21 VAL A 67 1.884 -0.360 8.009 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.616 1.221 8.783 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.261 0.724 8.320 1.00 0.00 H new ATOM 632 N SER A 68 5.507 0.341 11.138 1.00 0.00 N ATOM 633 CA SER A 68 6.945 0.575 10.873 1.00 0.00 C ATOM 634 C SER A 68 7.581 -0.672 10.220 1.00 0.00 C ATOM 635 O SER A 68 8.760 -0.659 9.848 1.00 0.00 O ATOM 636 CB SER A 68 7.659 0.927 12.204 1.00 0.00 C ATOM 637 OG SER A 68 7.005 2.002 12.870 1.00 0.00 O ATOM 0 H SER A 68 5.329 -0.509 11.673 1.00 0.00 H new ATOM 0 HA SER A 68 7.057 1.408 10.179 1.00 0.00 H new ATOM 0 HB2 SER A 68 7.677 0.051 12.853 1.00 0.00 H new ATOM 0 HB3 SER A 68 8.696 1.197 12.003 1.00 0.00 H new ATOM 0 HG SER A 68 7.474 2.202 13.707 1.00 0.00 H new ATOM 643 N ASP A 69 6.773 -1.734 10.059 1.00 0.00 N ATOM 644 CA ASP A 69 7.201 -3.035 9.512 1.00 0.00 C ATOM 645 C ASP A 69 7.089 -3.030 7.969 1.00 0.00 C ATOM 646 O ASP A 69 6.203 -3.660 7.376 1.00 0.00 O ATOM 647 CB ASP A 69 6.383 -4.190 10.183 1.00 0.00 C ATOM 648 CG ASP A 69 4.841 -4.015 10.110 1.00 0.00 C ATOM 649 OD1 ASP A 69 4.314 -3.060 10.712 1.00 0.00 O ATOM 650 OD2 ASP A 69 4.151 -4.852 9.497 1.00 0.00 O ATOM 0 H ASP A 69 5.785 -1.713 10.310 1.00 0.00 H new ATOM 0 HA ASP A 69 8.251 -3.211 9.747 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.652 -5.133 9.706 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.678 -4.266 11.230 1.00 0.00 H new ATOM 655 N ALA A 70 8.029 -2.295 7.332 1.00 0.00 N ATOM 656 CA ALA A 70 8.037 -2.065 5.872 1.00 0.00 C ATOM 657 C ALA A 70 8.233 -3.361 5.076 1.00 0.00 C ATOM 658 O ALA A 70 7.756 -3.459 3.945 1.00 0.00 O ATOM 659 CB ALA A 70 9.111 -1.029 5.495 1.00 0.00 C ATOM 0 H ALA A 70 8.804 -1.845 7.818 1.00 0.00 H new ATOM 0 HA ALA A 70 7.056 -1.673 5.604 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.103 -0.872 4.416 1.00 0.00 H new ATOM 0 HB2 ALA A 70 8.901 -0.086 6.000 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.092 -1.394 5.801 1.00 0.00 H new ATOM 665 N ALA A 71 8.944 -4.340 5.680 1.00 0.00 N ATOM 666 CA ALA A 71 9.176 -5.662 5.071 1.00 0.00 C ATOM 667 C ALA A 71 7.853 -6.418 4.885 1.00 0.00 C ATOM 668 O ALA A 71 7.564 -6.898 3.786 1.00 0.00 O ATOM 669 CB ALA A 71 10.176 -6.478 5.911 1.00 0.00 C ATOM 0 H ALA A 71 9.370 -4.233 6.600 1.00 0.00 H new ATOM 0 HA ALA A 71 9.612 -5.514 4.083 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.334 -7.451 5.445 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.125 -5.944 5.967 1.00 0.00 H new ATOM 0 HB3 ALA A 71 9.778 -6.618 6.916 1.00 0.00 H new ATOM 675 N HIS A 72 7.034 -6.474 5.965 1.00 0.00 N ATOM 676 CA HIS A 72 5.707 -7.124 5.927 1.00 0.00 C ATOM 677 C HIS A 72 4.818 -6.461 4.880 1.00 0.00 C ATOM 678 O HIS A 72 4.338 -7.139 3.975 1.00 0.00 O ATOM 679 CB HIS A 72 4.973 -7.076 7.293 1.00 0.00 C ATOM 680 CG HIS A 72 5.534 -7.957 8.374 1.00 0.00 C ATOM 681 ND1 HIS A 72 5.459 -7.638 9.715 1.00 0.00 N ATOM 682 CD2 HIS A 72 6.118 -9.174 8.314 1.00 0.00 C ATOM 683 CE1 HIS A 72 5.974 -8.618 10.425 1.00 0.00 C ATOM 684 NE2 HIS A 72 6.379 -9.559 9.599 1.00 0.00 N ATOM 0 H HIS A 72 7.273 -6.075 6.873 1.00 0.00 H new ATOM 0 HA HIS A 72 5.890 -8.168 5.674 1.00 0.00 H new ATOM 0 HB2 HIS A 72 4.980 -6.046 7.651 1.00 0.00 H new ATOM 0 HB3 HIS A 72 3.930 -7.351 7.133 1.00 0.00 H new ATOM 0 HD1 HIS A 72 5.066 -6.777 10.096 1.00 0.00 H new ATOM 0 HD2 HIS A 72 6.337 -9.737 7.419 1.00 0.00 H new ATOM 0 HE1 HIS A 72 6.051 -8.646 11.502 1.00 0.00 H new ATOM 693 N ILE A 73 4.657 -5.125 4.999 1.00 0.00 N ATOM 694 CA ILE A 73 3.737 -4.344 4.148 1.00 0.00 C ATOM 695 C ILE A 73 4.089 -4.517 2.660 1.00 0.00 C ATOM 696 O ILE A 73 3.192 -4.677 1.832 1.00 0.00 O ATOM 697 CB ILE A 73 3.731 -2.813 4.514 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.400 -2.579 6.031 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.745 -2.031 3.600 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.010 -3.023 6.478 1.00 0.00 C ATOM 0 H ILE A 73 5.159 -4.561 5.685 1.00 0.00 H new ATOM 0 HA ILE A 73 2.737 -4.735 4.335 1.00 0.00 H new ATOM 0 HB ILE A 73 4.736 -2.430 4.340 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.141 -3.106 6.632 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.510 -1.517 6.249 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.757 -0.975 3.871 1.00 0.00 H new ATOM 0 HG22 ILE A 73 3.048 -2.142 2.559 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.738 -2.427 3.729 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.886 -2.816 7.541 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.254 -2.478 5.912 1.00 0.00 H new ATOM 0 HD13 ILE A 73 1.895 -4.092 6.301 1.00 0.00 H new ATOM 712 N ALA A 74 5.407 -4.531 2.360 1.00 0.00 N ATOM 713 CA ALA A 74 5.936 -4.711 0.990 1.00 0.00 C ATOM 714 C ALA A 74 5.500 -6.063 0.392 1.00 0.00 C ATOM 715 O ALA A 74 5.131 -6.139 -0.789 1.00 0.00 O ATOM 716 CB ALA A 74 7.471 -4.576 0.974 1.00 0.00 C ATOM 0 H ALA A 74 6.136 -4.417 3.064 1.00 0.00 H new ATOM 0 HA ALA A 74 5.516 -3.922 0.367 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.838 -4.712 -0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.753 -3.586 1.332 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.910 -5.335 1.622 1.00 0.00 H new ATOM 722 N GLU A 75 5.516 -7.115 1.237 1.00 0.00 N ATOM 723 CA GLU A 75 5.090 -8.475 0.844 1.00 0.00 C ATOM 724 C GLU A 75 3.572 -8.532 0.581 1.00 0.00 C ATOM 725 O GLU A 75 3.121 -9.289 -0.281 1.00 0.00 O ATOM 726 CB GLU A 75 5.491 -9.516 1.929 1.00 0.00 C ATOM 727 CG GLU A 75 7.009 -9.615 2.191 1.00 0.00 C ATOM 728 CD GLU A 75 7.823 -10.039 0.953 1.00 0.00 C ATOM 729 OE1 GLU A 75 7.992 -11.259 0.728 1.00 0.00 O ATOM 730 OE2 GLU A 75 8.295 -9.158 0.192 1.00 0.00 O ATOM 0 H GLU A 75 5.823 -7.046 2.207 1.00 0.00 H new ATOM 0 HA GLU A 75 5.604 -8.726 -0.084 1.00 0.00 H new ATOM 0 HB2 GLU A 75 4.990 -9.260 2.863 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.122 -10.496 1.628 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.372 -8.649 2.541 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.185 -10.331 2.994 1.00 0.00 H new ATOM 737 N ILE A 76 2.799 -7.711 1.311 1.00 0.00 N ATOM 738 CA ILE A 76 1.323 -7.698 1.214 1.00 0.00 C ATOM 739 C ILE A 76 0.852 -7.004 -0.089 1.00 0.00 C ATOM 740 O ILE A 76 0.008 -7.539 -0.820 1.00 0.00 O ATOM 741 CB ILE A 76 0.673 -6.973 2.445 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.241 -7.515 3.786 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.862 -7.132 2.417 1.00 0.00 C ATOM 744 CD1 ILE A 76 0.853 -6.697 5.004 1.00 0.00 C ATOM 0 H ILE A 76 3.173 -7.040 1.982 1.00 0.00 H new ATOM 0 HA ILE A 76 1.000 -8.739 1.204 1.00 0.00 H new ATOM 0 HB ILE A 76 0.922 -5.914 2.375 1.00 0.00 H new ATOM 0 HG12 ILE A 76 0.896 -8.539 3.926 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.328 -7.551 3.718 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -1.296 -6.623 3.278 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -1.256 -6.695 1.500 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -1.119 -8.191 2.454 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.290 -7.144 5.897 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.222 -5.678 4.890 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -0.233 -6.681 5.101 1.00 0.00 H new ATOM 756 N ILE A 77 1.414 -5.807 -0.359 1.00 0.00 N ATOM 757 CA ILE A 77 1.049 -4.985 -1.537 1.00 0.00 C ATOM 758 C ILE A 77 1.490 -5.665 -2.853 1.00 0.00 C ATOM 759 O ILE A 77 0.805 -5.546 -3.884 1.00 0.00 O ATOM 760 CB ILE A 77 1.621 -3.510 -1.419 1.00 0.00 C ATOM 761 CG1 ILE A 77 1.338 -2.650 -2.700 1.00 0.00 C ATOM 762 CG2 ILE A 77 3.136 -3.505 -1.104 1.00 0.00 C ATOM 763 CD1 ILE A 77 1.841 -1.211 -2.630 1.00 0.00 C ATOM 0 H ILE A 77 2.131 -5.383 0.230 1.00 0.00 H new ATOM 0 HA ILE A 77 -0.038 -4.906 -1.559 1.00 0.00 H new ATOM 0 HB ILE A 77 1.090 -3.051 -0.585 1.00 0.00 H new ATOM 0 HG12 ILE A 77 1.799 -3.140 -3.558 1.00 0.00 H new ATOM 0 HG13 ILE A 77 0.263 -2.636 -2.880 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.489 -2.476 -1.031 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.313 -4.017 -0.158 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.675 -4.018 -1.900 1.00 0.00 H new ATOM 0 HD11 ILE A 77 1.600 -0.696 -3.560 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.362 -0.698 -1.796 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.921 -1.210 -2.484 1.00 0.00 H new ATOM 775 N THR A 78 2.614 -6.412 -2.811 1.00 0.00 N ATOM 776 CA THR A 78 3.066 -7.190 -3.975 1.00 0.00 C ATOM 777 C THR A 78 2.190 -8.455 -4.152 1.00 0.00 C ATOM 778 O THR A 78 1.945 -8.884 -5.281 1.00 0.00 O ATOM 779 CB THR A 78 4.601 -7.545 -3.934 1.00 0.00 C ATOM 780 OG1 THR A 78 5.035 -7.987 -5.232 1.00 0.00 O ATOM 781 CG2 THR A 78 4.953 -8.627 -2.903 1.00 0.00 C ATOM 0 H THR A 78 3.216 -6.490 -1.992 1.00 0.00 H new ATOM 0 HA THR A 78 2.940 -6.552 -4.849 1.00 0.00 H new ATOM 0 HB THR A 78 5.115 -6.631 -3.636 1.00 0.00 H new ATOM 0 HG1 THR A 78 4.459 -7.594 -5.921 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.025 -8.820 -2.930 1.00 0.00 H new ATOM 0 HG22 THR A 78 4.671 -8.286 -1.907 1.00 0.00 H new ATOM 0 HG23 THR A 78 4.413 -9.544 -3.139 1.00 0.00 H new ATOM 789 N ALA A 79 1.674 -9.008 -3.024 1.00 0.00 N ATOM 790 CA ALA A 79 0.748 -10.171 -3.030 1.00 0.00 C ATOM 791 C ALA A 79 -0.633 -9.800 -3.616 1.00 0.00 C ATOM 792 O ALA A 79 -1.401 -10.681 -4.013 1.00 0.00 O ATOM 793 CB ALA A 79 0.586 -10.741 -1.608 1.00 0.00 C ATOM 0 H ALA A 79 1.887 -8.662 -2.088 1.00 0.00 H new ATOM 0 HA ALA A 79 1.188 -10.935 -3.671 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -0.095 -11.591 -1.632 1.00 0.00 H new ATOM 0 HB2 ALA A 79 1.557 -11.064 -1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 79 0.182 -9.971 -0.951 1.00 0.00 H new ATOM 799 N ALA A 80 -0.929 -8.484 -3.661 1.00 0.00 N ATOM 800 CA ALA A 80 -2.167 -7.944 -4.257 1.00 0.00 C ATOM 801 C ALA A 80 -2.125 -7.952 -5.807 1.00 0.00 C ATOM 802 O ALA A 80 -3.082 -7.518 -6.444 1.00 0.00 O ATOM 803 CB ALA A 80 -2.416 -6.520 -3.721 1.00 0.00 C ATOM 0 H ALA A 80 -0.313 -7.764 -3.283 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.993 -8.592 -3.966 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -3.330 -6.120 -4.161 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.519 -6.552 -2.636 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.575 -5.879 -3.987 1.00 0.00 H new ATOM 809 N GLY A 81 -1.015 -8.444 -6.397 1.00 0.00 N ATOM 810 CA GLY A 81 -0.853 -8.515 -7.862 1.00 0.00 C ATOM 811 C GLY A 81 -0.090 -7.319 -8.425 1.00 0.00 C ATOM 812 O GLY A 81 -0.131 -7.055 -9.630 1.00 0.00 O ATOM 0 H GLY A 81 -0.214 -8.800 -5.876 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -0.326 -9.433 -8.122 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -1.836 -8.568 -8.331 1.00 0.00 H new ATOM 816 N TYR A 82 0.608 -6.599 -7.535 1.00 0.00 N ATOM 817 CA TYR A 82 1.378 -5.380 -7.867 1.00 0.00 C ATOM 818 C TYR A 82 2.852 -5.584 -7.501 1.00 0.00 C ATOM 819 O TYR A 82 3.234 -6.664 -7.055 1.00 0.00 O ATOM 820 CB TYR A 82 0.778 -4.159 -7.116 1.00 0.00 C ATOM 821 CG TYR A 82 -0.639 -3.775 -7.586 1.00 0.00 C ATOM 822 CD1 TYR A 82 -1.782 -4.410 -7.074 1.00 0.00 C ATOM 823 CD2 TYR A 82 -0.834 -2.785 -8.553 1.00 0.00 C ATOM 824 CE1 TYR A 82 -3.048 -4.061 -7.500 1.00 0.00 C ATOM 825 CE2 TYR A 82 -2.101 -2.438 -8.975 1.00 0.00 C ATOM 826 CZ TYR A 82 -3.198 -3.075 -8.451 1.00 0.00 C ATOM 827 OH TYR A 82 -4.452 -2.718 -8.879 1.00 0.00 O ATOM 0 H TYR A 82 0.658 -6.847 -6.547 1.00 0.00 H new ATOM 0 HA TYR A 82 1.315 -5.186 -8.938 1.00 0.00 H new ATOM 0 HB2 TYR A 82 0.750 -4.379 -6.049 1.00 0.00 H new ATOM 0 HB3 TYR A 82 1.439 -3.302 -7.248 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -1.668 -5.187 -6.332 1.00 0.00 H new ATOM 0 HD2 TYR A 82 0.022 -2.282 -8.978 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -3.915 -4.558 -7.091 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -2.230 -1.665 -9.718 1.00 0.00 H new ATOM 0 HH TYR A 82 -4.988 -2.426 -8.113 1.00 0.00 H new ATOM 837 N THR A 83 3.689 -4.575 -7.774 1.00 0.00 N ATOM 838 CA THR A 83 5.106 -4.564 -7.352 1.00 0.00 C ATOM 839 C THR A 83 5.487 -3.145 -6.868 1.00 0.00 C ATOM 840 O THR A 83 5.494 -2.212 -7.685 1.00 0.00 O ATOM 841 CB THR A 83 6.070 -5.000 -8.519 1.00 0.00 C ATOM 842 OG1 THR A 83 5.672 -6.278 -9.055 1.00 0.00 O ATOM 843 CG2 THR A 83 7.535 -5.100 -8.049 1.00 0.00 C ATOM 0 H THR A 83 3.409 -3.742 -8.292 1.00 0.00 H new ATOM 0 HA THR A 83 5.220 -5.284 -6.541 1.00 0.00 H new ATOM 0 HB THR A 83 5.999 -4.231 -9.288 1.00 0.00 H new ATOM 0 HG1 THR A 83 6.281 -6.533 -9.780 1.00 0.00 H new ATOM 0 HG21 THR A 83 8.165 -5.403 -8.885 1.00 0.00 H new ATOM 0 HG22 THR A 83 7.865 -4.129 -7.679 1.00 0.00 H new ATOM 0 HG23 THR A 83 7.611 -5.838 -7.250 1.00 0.00 H new ATOM 851 N PRO A 84 5.762 -2.939 -5.530 1.00 0.00 N ATOM 852 CA PRO A 84 6.311 -1.660 -5.019 1.00 0.00 C ATOM 853 C PRO A 84 7.751 -1.427 -5.551 1.00 0.00 C ATOM 854 O PRO A 84 8.649 -2.250 -5.330 1.00 0.00 O ATOM 855 CB PRO A 84 6.266 -1.830 -3.470 1.00 0.00 C ATOM 856 CG PRO A 84 6.295 -3.316 -3.252 1.00 0.00 C ATOM 857 CD PRO A 84 5.526 -3.910 -4.418 1.00 0.00 C ATOM 0 HA PRO A 84 5.749 -0.785 -5.345 1.00 0.00 H new ATOM 0 HB2 PRO A 84 7.116 -1.342 -2.993 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.365 -1.385 -3.048 1.00 0.00 H new ATOM 0 HG2 PRO A 84 7.319 -3.689 -3.226 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.834 -3.583 -2.301 1.00 0.00 H new ATOM 0 HD2 PRO A 84 5.890 -4.906 -4.672 1.00 0.00 H new ATOM 0 HD3 PRO A 84 4.465 -4.007 -4.190 1.00 0.00 H new ATOM 865 N GLU A 85 7.944 -0.317 -6.278 1.00 0.00 N ATOM 866 CA GLU A 85 9.210 0.027 -6.941 1.00 0.00 C ATOM 867 C GLU A 85 9.590 1.497 -6.605 1.00 0.00 C ATOM 868 O GLU A 85 10.445 1.711 -5.717 1.00 0.00 O ATOM 869 CB GLU A 85 9.073 -0.249 -8.478 1.00 0.00 C ATOM 870 CG GLU A 85 7.760 0.261 -9.126 1.00 0.00 C ATOM 871 CD GLU A 85 7.591 -0.185 -10.587 1.00 0.00 C ATOM 872 OE1 GLU A 85 7.082 -1.302 -10.817 1.00 0.00 O ATOM 873 OE2 GLU A 85 7.979 0.564 -11.509 1.00 0.00 O ATOM 874 OXT GLU A 85 9.003 2.433 -7.179 1.00 0.00 O ATOM 0 H GLU A 85 7.212 0.379 -6.424 1.00 0.00 H new ATOM 0 HA GLU A 85 10.028 -0.595 -6.577 1.00 0.00 H new ATOM 0 HB2 GLU A 85 9.916 0.214 -8.991 1.00 0.00 H new ATOM 0 HB3 GLU A 85 9.149 -1.323 -8.646 1.00 0.00 H new ATOM 0 HG2 GLU A 85 6.912 -0.098 -8.543 1.00 0.00 H new ATOM 0 HG3 GLU A 85 7.740 1.350 -9.081 1.00 0.00 H new TER 881 GLU A 85